ChemFOnt: Showing chemical card for (2-methyl-3-phenylpropoxy)sulfonic acid (CFc000114083)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:35:02 UTC

Chemfont ID

CFc000114083

Molecule Identification

Common Name

(2-methyl-3-phenylpropoxy)sulfonic acid

Definition

(2-methyl-3-phenylpropoxy)sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-methyl-3-phenylpropan-1-ol. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-primary-alcohol reaction. This sulfation-of-primary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-Methyl-3-phenylpropoxy)sulfonate	Generator
(2-Methyl-3-phenylpropoxy)sulphonate	Generator
(2-Methyl-3-phenylpropoxy)sulphonic acid	Generator

Chemical Formula

C₁₀H₁₄O₄S

Average Molecular Weight

230.28

Monoisotopic Molecular Weight

230.061280105

IUPAC Name

(2-methyl-3-phenylpropoxy)sulfonic acid

Traditional Name

2-methyl-3-phenylpropoxysulfonic acid

CAS Registry Number

None

SMILES

CC(COS(O)(=O)=O)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C10H14O4S/c1-9(8-14-15(11,12)13)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,11,12,13)

InChI Key

PQVIKJWRWZEFAF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0133674)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.3 g/L	ALOGPS
logP	0.19	ALOGPS
logP	2.36	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	56.69 m³·mol⁻¹	ChemAxon
Polarizability	23.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0133674

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB090713

KNApSAcK ID

Not Available

Chemspider ID

74853410

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131837526

PDB ID

Not Available

ChEBI ID

191908

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2-methyl-3-phenylpropoxy)sulfonic acid (CFc000114083)

MOL for CFc000114083 ((2-methyl-3-phenylpropoxy)sulfonic acid)

3D MOL for CFc000114083 ((2-methyl-3-phenylpropoxy)sulfonic acid)

3D SDF for CFc000114083 ((2-methyl-3-phenylpropoxy)sulfonic acid)

3D-SDF for CFc000114083 ((2-methyl-3-phenylpropoxy)sulfonic acid)

PDB for CFc000114083 ((2-methyl-3-phenylpropoxy)sulfonic acid)

3D PDB for CFc000114083 ((2-methyl-3-phenylpropoxy)sulfonic acid)

SMILES for CFc000114083 ((2-methyl-3-phenylpropoxy)sulfonic acid)

INCHI for CFc000114083 ((2-methyl-3-phenylpropoxy)sulfonic acid)

Structure for CFc000114083 ((2-methyl-3-phenylpropoxy)sulfonic acid)

3D Structure for CFc000114083 ((2-methyl-3-phenylpropoxy)sulfonic acid)